PubChemLite - Chembl302289 (C31H41NO8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)N2CCOCC2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C31H41NO8S2/c1-20(2)31(12-11-22-7-9-23(33)10-8-22)19-25(34)28(29(35)39-31)41-27-17-21(3)26(18-24(27)30(4,5)6)40-42(36,37)32-13-15-38-16-14-32/h7-10,17-18,20,33-34H,11-16,19H2,1-6H3

InChIKey

GFYSRUPOHSPFDF-UHFFFAOYSA-N

Compound name

[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] morpholine-4-sulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	620.23464	239.7
[M+Na]+	642.21658	241.0
[M-H]-	618.22008	246.9
[M+NH4]+	637.26118	238.2
[M+K]+	658.19052	239.6
[M+H-H2O]+	602.22462	230.8
[M+HCOO]-	664.22556	236.7
[M+CH3COO]-	678.24121	256.5
[M+Na-2H]-	640.20203	239.7
[M]+	619.22681	244.1
[M]-	619.22791	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.23464

239.7

[M+Na]+

642.21658

241.0

[M-H]-

618.22008

246.9

[M+NH4]+

637.26118

238.2

[M+K]+

658.19052

239.6

[M+H-H2O]+

602.22462

230.8

[M+HCOO]-

664.22556

236.7

[M+CH3COO]-

678.24121

256.5

[M+Na-2H]-

640.20203

239.7

[M]+

619.22681

244.1

[M]-

619.22791

244.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl302289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe